def pmg_surfer(mpid='', vacuum=15, mat=None, max_index=1, min_slab_size=15):
if mat == None:
with MPRester() as mp:
mat = mp.get_structure_by_material_id(mpid)
if mpid == '':
print('Provide structure')
sg_mat = SpacegroupAnalyzer(mat)
mat_cvn = sg_mat.get_conventional_standard_structure()
mat_cvn.sort()
indices = get_symmetrically_distinct_miller_indices(mat_cvn, max_index)
#ase_atoms = AseAtomsAdaptor().get_atoms(mat_cvn)
structures = []
pos = Poscar(mat_cvn)
try:
pos.comment = str('sbulk') + str('@') + str('vac') + str(vacuum) + str(
'@') + str('size') + str(min_slab_size)
except:
pass
structures.append(pos)
mat_cvn.to(fmt='poscar',
filename=str('POSCAR-') + str('cvn') + str('.vasp'))
for i in indices:
slab = SlabGenerator(initial_structure=mat_cvn,
miller_index=i,
min_slab_size=min_slab_size,
min_vacuum_size=vacuum,
lll_reduce=False,
center_slab=True,
primitive=False).get_slab()
normal_slab = slab.get_orthogonal_c_slab()
slab_pymatgen = Poscar(normal_slab).structure
#ase_slab.center(vacuum=vacuum, axis=2)
#slab_pymatgen = AseAtomsAdaptor().get_structure(ase_slab)
xy_size = min_slab_size
dim1 = int((float(xy_size) /
float(max(abs(slab_pymatgen.lattice.matrix[0]))))) + 1
dim2 = int(
float(xy_size) /
float(max(abs(slab_pymatgen.lattice.matrix[1])))) + 1
slab_pymatgen.make_supercell([dim1, dim2, 1])
slab_pymatgen.sort()
surf_name = '_'.join(map(str, i))
pos = Poscar(slab_pymatgen)
try:
pos.comment = str("Surf-") + str(surf_name) + str('@') + str(
'vac') + str(vacuum) + str('@') + str('size') + str(
min_slab_size)
except:
pass
pos.write_file(filename=str('POSCAR-') + str("Surf-") +
str(surf_name) + str('.vasp'))
structures.append(pos)
return structures
def __init__(self,
strt,
hkl=[1, 1, 1],
min_thick=10,
min_vac=10,
supercell=[1, 1, 1],
name=None,
adsorb_on_species=None,
adatom_on_lig=None,
ligand=None,
displacement=1.0,
surface_coverage=None,
scell_nmax=10,
coverage_tol=0.25,
solvent=None,
start_from_slab=False,
validate_proximity=False,
to_unit_cell=False,
coords_are_cartesian=False,
primitive=True,
from_ase=False,
lll_reduce=False,
center_slab=True,
max_normal_search=None,
force_normalize=False,
x_shift=0,
y_shift=0,
rot=[0, 0, 0]):
self.from_ase = from_ase
vac_extension = 0
if ligand is not None:
vac_extension = ligand.max_dist
if isinstance(strt, Structure) and not isinstance(strt, Slab):
self.min_vac = min_vac + vac_extension
if self.from_ase:
strt = get_ase_slab(strt,
hkl=hkl,
min_thick=min_thick,
min_vac=min_vac + vac_extension)
else:
slab = SlabGenerator(strt,
hkl,
min_thick,
min_vac + vac_extension,
center_slab=center_slab,
lll_reduce=lll_reduce,
max_normal_search=max_normal_search,
primitive=primitive).get_slab()
if force_normalize:
strt = slab.get_orthogonal_c_slab()
else:
strt = slab
strt.make_supercell(supercell)
else:
self.min_vac = min_vac
Slab.__init__(self,
strt.lattice,
strt.species_and_occu,
strt.frac_coords,
miller_index=strt.miller_index,
oriented_unit_cell=strt.oriented_unit_cell,
shift=strt.shift,
scale_factor=strt.scale_factor,
validate_proximity=validate_proximity,
to_unit_cell=to_unit_cell,
coords_are_cartesian=coords_are_cartesian,
site_properties=strt.site_properties,
energy=strt.energy)
self.strt = strt
self.name = name
self.hkl = hkl
self.min_thick = min_thick
self.supercell = supercell
self.ligand = ligand
self.slab = strt
self.displacement = displacement
self.solvent = solvent
self.surface_coverage = surface_coverage
self.adsorb_on_species = adsorb_on_species
self.adatom_on_lig = adatom_on_lig
self.scell_nmax = scell_nmax
self.coverage_tol = coverage_tol
self.x_shift = x_shift
self.y_shift = y_shift
self.rot = rot
def __init__(self, strt, hkl=[1, 1, 1], min_thick=10, min_vac=10,
supercell=[1, 1, 1], name=None, adsorb_on_species=None,
adatom_on_lig=None, ligand=None, displacement=1.0,
surface_coverage=None, scell_nmax=10,
coverage_tol=0.25, solvent=None,
start_from_slab=False, validate_proximity=False,
to_unit_cell=False, coords_are_cartesian=False,
primitive=True, from_ase=False,
lll_reduce=False, center_slab=True,
max_normal_search=None, force_normalize=False,
x_shift=0, y_shift=0, rot=[0, 0, 0]):
self.from_ase = from_ase
vac_extension = 0
if ligand is not None:
vac_extension = ligand.max_dist
if isinstance(strt, Structure) and not isinstance(strt, Slab):
self.min_vac = min_vac + vac_extension
if self.from_ase:
strt = get_ase_slab(strt,
hkl=hkl,
min_thick=min_thick,
min_vac=min_vac + vac_extension)
else:
slab = SlabGenerator(strt, hkl, min_thick,
min_vac + vac_extension,
center_slab=center_slab,
lll_reduce=lll_reduce,
max_normal_search=max_normal_search,
primitive=primitive).get_slab()
if force_normalize:
strt = slab.get_orthogonal_c_slab()
else:
strt = slab
strt.make_supercell(supercell)
else:
self.min_vac = min_vac
Slab.__init__(self, strt.lattice, strt.species_and_occu,
strt.frac_coords,
miller_index=strt.miller_index,
oriented_unit_cell=strt.oriented_unit_cell,
shift=strt.shift, scale_factor=strt.scale_factor,
validate_proximity=validate_proximity,
to_unit_cell=to_unit_cell,
coords_are_cartesian=coords_are_cartesian,
site_properties=strt.site_properties,
energy=strt.energy)
self.strt = strt
self.name = name
self.hkl = hkl
self.min_thick = min_thick
self.supercell = supercell
self.ligand = ligand
self.slab = strt
self.displacement = displacement
self.solvent = solvent
self.surface_coverage = surface_coverage
self.adsorb_on_species = adsorb_on_species
self.adatom_on_lig = adatom_on_lig
self.scell_nmax = scell_nmax
self.coverage_tol = coverage_tol
self.x_shift = x_shift
self.y_shift = y_shift
self.rot = rot
def pmg_surfer(vacuum=15,
mat=None,
max_index=1,
min_slab_size=15,
write_file=True):
"""
Pymatgen surface builder for a Poscar
Args:
vacuum: vacuum region
mat: Structure object
max_index: maximum miller index
min_slab_size: minimum slab size
Returns:
structures: list of surface Structure objects
"""
if mat == None:
print("Provide structure")
sg_mat = SpacegroupAnalyzer(mat)
mat_cvn = sg_mat.get_conventional_standard_structure()
mat_cvn.sort()
indices = get_symmetrically_distinct_miller_indices(mat_cvn, max_index)
structures = []
pos = Poscar(mat_cvn)
try:
pos.comment = (str("sbulk") + str("@") + str("vac") + str(vacuum) +
str("@") + str("size") + str(min_slab_size))
except:
pass
structures.append(pos)
if write_file == True:
mat_cvn.to(fmt="poscar",
filename=str("POSCAR-") + str("cvn") + str(".vasp"))
for i in indices:
slab = SlabGenerator(
initial_structure=mat_cvn,
miller_index=i,
min_slab_size=min_slab_size,
min_vacuum_size=vacuum,
lll_reduce=False,
center_slab=True,
primitive=False,
).get_slab()
normal_slab = slab.get_orthogonal_c_slab()
slab_pymatgen = Poscar(normal_slab).structure
xy_size = min_slab_size
dim1 = (int((float(xy_size) /
float(max(abs(slab_pymatgen.lattice.matrix[0]))))) + 1)
dim2 = (int(
float(xy_size) / float(max(abs(slab_pymatgen.lattice.matrix[1]))))
+ 1)
slab_pymatgen.make_supercell([dim1, dim2, 1])
slab_pymatgen.sort()
surf_name = "_".join(map(str, i))
pos = Poscar(slab_pymatgen)
try:
pos.comment = (str("Surf-") + str(surf_name) + str("@") +
str("vac") + str(vacuum) + str("@") + str("size") +
str(min_slab_size))
except:
pass
if write_file == True:
pos.write_file(filename=str("POSCAR-") + str("Surf-") +
str(surf_name) + str(".vasp"))
structures.append(pos)
return structures
